ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate

C15H21N5O4 — CID 134007614

IUPACethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)C1
InChIInChI=1S/C15H21N5O4/c1-2-24-14(21)10-4-3-7-19(9-10)15-16-8-12(20(22)23)13(18-15)17-11-5-6-11/h8,10-11H,2-7,9H2,1H3,(H,16,17,18)
InChIKeyIDIPCPPNCFJGTK-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.74
Rot. Bonds6

About ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 134007614) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID134007614
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Nameethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)C1
InChIInChI=1S/C15H21N5O4/c1-2-24-14(21)10-4-3-7-19(9-10)15-16-8-12(20(22)23)13(18-15)17-11-5-6-11/h8,10-11H,2-7,9H2,1H3,(H,16,17,18)
InChIKeyIDIPCPPNCFJGTK-UHFFFAOYSA-N
XLogP1.74
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
CID 134010437
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 122051004
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 94438287
2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine
CID 100899595
ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67123862
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate (CID 134007614) is ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)C1.
What is the InChIKey of ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is IDIPCPPNCFJGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-2-24-14(21)10-4-3-7-19(9-10)15-16-8-12(20(22)23)13(18-15)17-11-5-6-11/h8,10-11H,2-7,9H2,1H3,(H,16,17,18).
What are the key properties of ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 134007614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).